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4-[(4-Chlorobenzyl)(methylsulfonyl)amino]-N-(4-methoxyphenyl)benzamide
COc1ccc(cc1)NC(=O)c2ccc(cc2)N(Cc3ccc(cc3)Cl)S(=O)(=O)C
InChI=1S/C22H21ClN2O4S/c1-29-21-13-9-19(10-14-21)24-22(26)17-5-11-20(12-6-17)25(30(2,27)28)15-16-3-7-18(23)8-4-16/h3-14H,15H2,1-2H3,(H,24,26)
XRSSBUCJXVNOIN-UHFFFAOYSA-N
CSID:945409, http://www.chemspider.com/Chemical-Structure.945409.html (accessed 00:16, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.68 (Adapted Stein & Brown method) Melting Pt (deg C): 269.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-014 (Modified Grain method) Subcooled liquid VP: 2E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.11 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.187E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -12.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6954 Biowin2 (Non-Linear Model) : 0.4049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8970 (months ) Biowin4 (Primary Survey Model) : 3.3230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2398 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2677 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 16.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 2.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8156 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.63E+004 Log Koc: 4.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.054 (BCF = 1133) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 1.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.432E+010 hours (2.68E+009 days) Half-Life from Model Lake : 7.017E+011 hours (2.924E+010 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00613 7.37 1000 Water 6.73 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 15.8 1.3e+004 0 Persistence Time: 3.29e+003 hr
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